Twisting carbon nanotubes: A molecular dynamics study

We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the thick tube is harder to be twisted while the thin tube exhibits higher ultimate twisting ratio. For multi-walled nanotubes, the zigzag tube is found to be able to stand more deformation than the armchair one. We observed the surface transformation during twisting. Formation of structural defects is observed prior to fracture.     

Atomistic origin of radial corrugation in a few-walled carbon nanotubes: A molecular dynamics study

We perform molecular dynamics simulations of a few-walled (with 3–4 walls) carbon nanotubes using empirical interatomic potential. We demonstrate that the radial corrugation occurs in such thin nanotubes under hydrostatic pressure, which is apparently similar to the corrugation in thicker (e.g., several tens-walled) nanotubes that had been predicted using continuum mechanics approximation. The mechanism underlying the corrugation of a few-walled nanotubes, however, is found to be much distinct from thick nanotubes; i.e., the sp³ bonds between adjacent concentric walls and registry of atom arrangement take important roles in the formation and stabilization of corrugation modes in a few-walled nanotubes.     

双壁碳纳米管电浸润现象的分子动力学模拟

在单壁碳纳米管电浸润现象原子模拟的基础上,对双壁碳纳米管的电浸润现象进行了计算机模拟.运用经典分子动力学方法结合一个宏观的电毛细管模型模拟了双壁碳纳米管在水银中的电浸润过程,对不同内管尺寸情况下的浸润现象作了研究和比较.计算结果表明双壁碳管和单壁碳管的电浸润过程存在很大的不同,双壁碳管的内管在电浸润过程中起到重要的作用：当改变双壁碳管中内管的尺寸时,浸润现象会产生很大的改变. 关键词： 双壁碳纳米管 电浸润 分子动力学     

Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study

Molecular dynamics simulations were used to study the initial growth of single-walled carbon nanotubes (SWNTs) on a supported iron cluster (Fe₅₀). Statistical analysis shows that the growth direction of SWNTs becomes more perpendicular to the substrate over time due to the weak interaction between carbon nanotube and the substrate. The diameter of the nanotube also increases with the simulation time and approaches the size of the supported iron cluster.     

Vibrations of single- and double-walled carbon nanotubes with layerwise boundary conditions: A molecular dynamics study

In the present work, the vibration characteristics of single- and double-walled carbon nanotubes under various layerwise boundary conditions at different lengths are investigated. This is accomplished by the use of molecular dynamics simulations based on the Tersoff-Brenner and Lennard-Jones potential energy functions. The effects of initial tensile and compressive strains on the resonant frequency of carbon nanotubes are also taken into consideration. From the results generated, it is observed that the natural frequency of carbon nanotubes is strongly dependent on their boundary conditions especially when tubes are shorter in length. The natural frequency and its dependence on tube end conditions reduce by increasing the tube length. The natural frequency of DWCNTs lies between those of the constituent inner and outer SWCNTs and is nearer to those of the outer one. It is further observed that the natural frequency is highly sensitive to tensile and compressive strains. The frequency shift occurring in the presence of small initial strains is positive for tensile strains and negative for compressive strains. The results obtained provide valuable information for calibrating the small scaling parameter of the nonlocal models for the vibration problem of carbon nanotubes.     

单壁碳纳米管储氢的第一原理分子动力学模拟

本文用第一性原理平面波赝势方法模拟研究了手性单壁碳纳米管与氢分子的相互作用,考察了碳纳米管直径对储氢性能的影响。对单壁碳纳米管储氢的模拟结果表明: (1)物理吸附时,H2可以吸附在空腔内,也可以吸附在管与管之间的空隙中,纳米管内部的氢吸附力均高于管外,而“完好无损”的H2分子不能够穿过管壁而进入管内。(2)化学吸附时,碳纳米管对氢的吸附首先出现在管的边缘附近,碳纳米管局部会发生形变,SWCNTs的张力会随C-H键的增加而增大,系统不稳定。（3）随着直径的增加,纳米管内、外的氢吸附力差异减小。     

单壁碳纳米管储氢的第一原理分子动力学模拟

本文用第一性原理平面波赝势方法模拟研究了手性单壁碳纳米管与氢分子的相互作用,考察了碳纳米管直径对储氢性能的影响.对单壁碳纳米管储氢的模拟结果表明:(1)物理吸附时,H2可以吸附在空腔内,也可以吸附在管与管之间的空隙中,纳米管内部的氢吸附力均高于管外,而“完好无损”的H2分子不能够穿过管壁而进入管内.(2)化学吸附时,碳纳米管对氢的吸附首先出现在管的边缘附近,碳纳米管局部会发生形变,SWCNTs的张力会随C-H键的增加而增大,系统不稳定.(3)随着直径的增加,纳米管内、外的氢吸附力差异减小.     

Thermodynamics approach of the formation of Ni catalyst particles for carbon nanotubes growth

Size-dependent thermodynamic parameters, such as Gibbs free energy, enthalpy and entropy, for the transition of a Ni nanofilm to catalyst particles for subsequent carbon nanotube growth have been explored. In this investigation, we consider the derived equations of the size-dependent melting temperature of nanosolids based on our previous works. Using this thermodynamic approach, it is found that the diameter of Ni particles is 3 times greater than the thickness of the original film. From the critical and stable sizes of transformed Ni nanoparticles, a minimum film thickness for transformation of film to nanoparticles was obtained. Our predictions are in good agreement with experimental results.     

稀有气体原子在纳米碳管中的周期性振荡

采用TLHT势和经典分子动力学方法研究了稀有气体原子进入单壁纳米碳管(SWCNT)的动力学过程，计算得出SWCNT能吸入稀有气体原子(He，Ne，Ar，Kr，Xe)的管径阈值r₀分别为6.3 ?，7.0 ?，8.6 ?，8.6 ?，8.6 ?，同时计算了对应的每种稀有气体原子能封装在不同管径的SWCNT中的最大初始动能E_k0.计算给出有趣的结果是封装在纳米碳管中的稀有气体原子在管中不停地作周期性振荡，振荡周期与原子进入管中的能量无关，振幅与原子进入管中的能量有关，即振幅随着入射能量的增加而增加.分析表明：给定合适类型的碳管，具有很小初始动能的稀有气体原子可在碳管中稳定的周期性振荡，其振荡频率可达GHz.     

Thermal conductivity for single-walled carbon nanotubes from Einstein relation in molecular dynamics

Equilibrium molecular dynamics based Einstein relation with an appropriate definition for integrated heat current (i.e., with modified energy moment) are combined to quantify the thermal conductivity of individual single-walled carbon nanotubes, armchair, zigzag and chiral tubes. The thermal conductivity has been investigated as a function of three parameters, tube radius, length and chirality at and near room temperature with Brenner potential model. Thermal conductivity is found to have unusually high value and varies with radius, length and chirality of tubes. Also the thermal conductivity at temperature range from 50 to 100 K is found to have a maximum value. For 12.1 nm tube length, the thermal conductivity has converging trend which its value dependents on the tube radius and chirality. Tubes with large radius have lower values of thermal conductivity. Furthermore, the results show that armchair tubes have large values of the thermal conductivity comparing with zigzag and chiral tubes. It seems possible to uncover carbon nanotubes thermal properties based on measurements having heat dependence by adding another methods for calculations.     

Dynamic characteristics of nanoindentation in Ni:A molecular dynamics simulation study

In this work,three-dimensional molecular dynamics simulation is carried out to elucidate the nanoindentation behaviour of single crystal Ni.The substrate indenter system is modelled using hybrid interatomic potentials including the manybody potential(embedded atom method) and two-body Morse potential.The spherical indenter is chosen,and the simulation is performed for different loading rates from 10 m/s to 200 m/s.Results show that the maximum indentation load and hardness of the system increase with the increase of velocity.The effect of indenter size on the nanoindentation response is also analysed.It is found that the maximum indentation load is higher for the large indenter whereas the hardness is higher for the smaller indenter.Dynamic nanoindentation is carried out to investigate the behaviour of Ni substrate to multiple loading-unloading cycles.It is observed from the results that the increase in the number of loading unloading cycles reduces the maximum load and hardness of the Ni substrate.This is attributed to the decrease in recovery force due to defects and dislocations produced after each indentation cycle.     

Finite-temperature quasicontinuum: molecular dynamics without all the atoms

Using a combination of statistical mechanics and finite-element interpolation, we develop a coarse-grained (CG) alternative to molecular dynamics (MD) for crystalline solids at constant temperature. The new approach is significantly more efficient than MD and generalizes earlier work on the quasicontinuum method. The method is validated by recovering equilibrium properties of single crystal Ni as a function of temperature. CG dynamical simulations of nano-indentation reveal a strong dependence on temperature of the critical stress to nucleate dislocations under the indenter.     

碳纳米管和碳化硅纳米管热导率的分子动力学研究

采用Tersoff势测试和研究了反向非平衡分子动力学中的Müller-Plathe法和Jund法在一维纳米管热传导中的应用.在相同的模拟步数中,Müller-Plathe法可以得到很好的结果,热导率在交换频率大于50时对参数的选择并不敏感.然而,Jund法并不能得到良好的线性温度梯度,其热导率在一定程度上依赖于选择的热流大小.在此基础上,运用Müller-Plathe法进一步研究了碳纳米管和碳化硅纳米管的长度、直径和温度对热导率的影响.结果表明,无论是碳纳米管还是碳化硅纳米管,其长度、直径和温度对热导率的影响是一致的.只要长度增加,纳米管的热导率相应增大,但增长速率不断降低.直径对热导率的影响很大程度上还取决于温度,在高温时,直径对热导率几乎没有影响.除此之外,纳米管的热导率随着温度的增加总体上也是不断降低的,但峰值现象的出现还受纳米管长度的影响.     

Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations

We report on ab initio molecular dynamics simulations of the early stages of single-walled carbon nanotube (SWCNT) growth on metal nanoparticles. Our results show that a sp2 bonded cap is formed on an iron catalyst, following the diffusion of C atoms from hydrocarbon precursors on the nanoparticle surface. The weak adhesion between the cap and iron enables the graphene sheet to "float" on the curved surface, as additional C atoms covalently bonded to the catalyst "hold" the tube walls. Hence the SWCNT grows capped. At the nanoscale, we did not observe any tendency of C atoms to penetrate inside the catalyst, consistent with total energy calculations showing that alloying of Fe and C is very unlikely for 1 nm particles. Root growth was observed on Fe but not on Au, consistent with experiment.     

Elastic properties of anatase titanium dioxide nanotubes:A molecular dynamics study

The elastic properties of anatase nanotubes are investigated by molecular dynamics(MD) simulations. Young's modulus, Poisson ratio, and shear modulus are calculated by transversely isotropic structure model. The calculated elastic constants of bulk rutile, anatase, and Young's modulus of nanotube are in good agreement with experimental values, respectively, demonstrating that the Matsui and Akaogi(MA) potential function used in the simulation can accurately present the elastic properties of anatase titanium dioxide nanotubes. For single wall anatase titanium dioxide nanotube, the elastic moduli are shown to be sensitive to structural details such as the chirality and radius. For different chirality nanotubes with the same radius, the elastic constants are not proportional to the chiral angle. The elastic properties of the nanotubes with the chiral angle of 0° are worse than those of other chiral nanotubes. For nanotubes with the same chirality but different radii, the elastic constant, Young's modulus, and shear modulus decrease as the radius increases. But there exist maximal values in a radius range of 10 nm–15 nm. Such information can not only provide a deep understanding of the influence of geometrical structure on nanotubes mechanical properties, but also present important guidance to optimize the composite behavior by using nanotubes as the addition.     

Numerical distortion and effects of thermostat in molecular dynamics simulations of single-walled carbon nanotubes

In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions characterized by the second Reactive Empirical Bond Order （REBO） potential, and temperature controlled by a certain thermostat, i.e. by separately using the velocity scaling, the Berendsen scheme, the Nose-Hoover scheme, and the generalized Langevin scheme. Results for a （5,5） SWCNT with a length of 24.5 nm show apparent distortions in nanotube configuration, which can further enter into periodic vibrations, except in simulations using the generalized Langevin thermostat, which is ascribed to periodic boundary conditions used in simulation. The periodic boundary conditions may implicitly be applied in the form of an inconsistent constraint along the axis of the nanotube. The combination of the inconsistent constraint with the cumulative errors in calculation causes the distortions of nanotubes. When the generalized Langevin thermostat is applied, inconsistently distributed errors are dispersed by the random forces, and so the distortions and vibrations disappear. This speculation is confirmed by simulation in the case without periodic boundary conditions, where no apparent distortion and vibration occur. It is also revealed that numerically induced distortions and vibrations occur only in simulation of nanotubes with a small diameter and a large length-to-diameter ratio. When MD simulation is applied to a system with a particular geometry, attention should be paid to avoiding the numerical distortion and the result infidelity.